4-ethyl-3-{[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 363250
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(C(=O)N2CCC(Cc3n(c(=O)[nH]n3)CC)CC2)[nH]nc(c1)C
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C15H22N6O2/c1-3-21-13(18-19-15(21)23)9-11-4-6-20(7-5-11)14(22)12-8-10(2)16-17-12/h8,11H,3-7,9H2,1-2H3,(H,16,17)(H,19,23)
• InChIKey: GYJUSYQEVJEEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.76361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13228941
• LogD (pH = 7.4): 0.13066047
• Log P: 0.13247697
• 摩尔折射率: 86.2104 cm^3
• 极化性: 31.84725 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.2
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4